methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate

C38H42ClFN4O5S — CID 123289058

IUPACmethyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccccc1)C(Cc1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C38H42ClFN4O5S/c1-25-12-14-27(15-13-25)22-33(28-16-18-29(39)19-17-28)36(43-38(46)49-3)37(45)42-35-11-7-10-34(40)32(35)21-20-30-24-41-23-26(2)44(30)50(47,48)31-8-5-4-6-9-31/h4-19,26,30,33,36,41H,20-24H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyTYKISCPWGPNNGJ-UHFFFAOYSA-N
MW721.30 g/mol
LogP6.46
Rot. Bonds12

About methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate (PubChem CID 123289058) has the molecular formula C38H42ClFN4O5S and a molecular weight of 721.30 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
PubChem CID123289058
Molecular FormulaC38H42ClFN4O5S
Molecular Weight721.30 g/mol
Exact Mass720.25
IUPAC Namemethyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccccc1)C(Cc1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C38H42ClFN4O5S/c1-25-12-14-27(15-13-25)22-33(28-16-18-29(39)19-17-28)36(43-38(46)49-3)37(45)42-35-11-7-10-34(40)32(35)21-20-30-24-41-23-26(2)44(30)50(47,48)31-8-5-4-6-9-31/h4-19,26,30,33,36,41H,20-24H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyTYKISCPWGPNNGJ-UHFFFAOYSA-N
XLogP6.46
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123404415
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 123684551
methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate
CID 159727805
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide
CID 144785918
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123921807
methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate
CID 158951885
methyl N-[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[(2R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
CID 154927554
methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
CID 154927765
[(1S)-2-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-1-[4-(4-chlorophenyl)oxan-4-yl]-2-oxoethyl]carbamic acid
CID 121377687
methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123322381
methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate
CID 147463053
N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide
CID 144786077

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate (CID 123289058) is methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccccc1)C(Cc1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate?
The InChIKey is TYKISCPWGPNNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClFN4O5S/c1-25-12-14-27(15-13-25)22-33(28-16-18-29(39)19-17-28)36(43-38(46)49-3)37(45)42-35-11-7-10-34(40)32(35)21-20-30-24-41-23-26(2)44(30)50(47,48)31-8-5-4-6-9-31/h4-19,26,30,33,36,41H,20-24H2,1-3H3,(H,42,45)(H,43,46).
What are the key properties of methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 721.30 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123289058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).